DISODIUM 3-[(4-AMINO-9,10-DIHYDRO-9,10-DIOXO-3-SULPHO-1-ANTHRACENYL)AMINO]BENZOATE

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Keyword(s): Human Metabolites
Molecule Category Salt-form
EPA CompTox DTXSID90948386

Structure

InChI Key CDTAVLSDERWDKM-UHFFFAOYSA-L
Smiles [Na+].[Na+].O=C([O-])C=1C=CC=C(C1)NC=2C=C(C(N)=C3C(=O)C=4C=CC=CC4C(=O)C23)S(=O)(=O)O.O=C([O-])C=1C=CC=C(C1)NC=2C=C(C(N)=C3C(=O)C=4C=CC=CC4C(=O)C23)S(=O)(=O)O
InChI
InChI=1/2C21H14N2O7S.2Na/c2*22-18-15(31(28,29)30)9-14(23-11-5-3-4-10(8-11)21(26)27)16-17(18)20(25)13-7-2-1-6-12(13)19(16)24;;/h2*1-9,23H,22H2,(H,26,27)(H,28,29,30);;/q;;2*+1/p-2

Physicochemical Descriptors

Property Name Value
Molecular Formula C21H14N2O7S
Molecular Weight 920.07
AlogP -2.2
Hydrogen Bond Acceptor 16.0
Hydrogen Bond Donor 6.0
Number of Rotational Bond 8.0
Polar Surface Area 333.38
Heavy Atoms 64.0

Cross References

Resources Reference
CAS NUMBER 25492-71-1
NORMAN SUSDAT
PubChem 20846305
CONTENTS